CID 136961852

Biib021 metabolite m6

Structural Information

Molecular Formula
C14H16N6O2
SMILES
CC1=CN=C(C(=C1OC)C)CN2C=NC3=C2N=C(NC3=O)N
InChI
InChI=1S/C14H16N6O2/c1-7-4-16-9(8(2)11(7)22-3)5-20-6-17-10-12(20)18-14(15)19-13(10)21/h4,6H,5H2,1-3H3,(H3,15,18,19,21)
InChIKey
XTGVOKJNROZXIC-UHFFFAOYSA-N
Compound name
2-amino-9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

300.13348 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.14076 172.7
[M+Na]+ 323.12270 185.9
[M-H]- 299.12620 174.3
[M+NH4]+ 318.16730 183.6
[M+K]+ 339.09664 179.2
[M+H-H2O]+ 283.13074 162.9
[M+HCOO]- 345.13168 191.5
[M+CH3COO]- 359.14733 183.6
[M+Na-2H]- 321.10815 176.3
[M]+ 300.13293 176.3
[M]- 300.13403 176.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.